2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone

C29H35FN8O2S — CID 139423677

IUPAC2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCCN(c1nc(-c2ccc(F)cc2)cs1)c1c2nc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(C)c2nn1CC
InChIInChI=1S/C29H35FN8O2S/c1-4-37(29-31-23(18-41-29)20-6-8-21(30)9-7-20)28-27-26(33-38(28)5-2)19(3)14-24(32-27)35-12-10-34(11-13-35)17-25(40)36-15-22(39)16-36/h6-9,14,18,22,39H,4-5,10-13,15-17H2,1-3H3
InChIKeyYPJOFQURWLYPIX-UHFFFAOYSA-N
MW578.72 g/mol
LogP3.51
Rot. Bonds8

About 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone

2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 139423677) has the molecular formula C29H35FN8O2S and a molecular weight of 578.72 g/mol. Its IUPAC name is 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID139423677
Molecular FormulaC29H35FN8O2S
Molecular Weight578.72 g/mol
Exact Mass578.26
IUPAC Name2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCCN(c1nc(-c2ccc(F)cc2)cs1)c1c2nc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(C)c2nn1CC
InChIInChI=1S/C29H35FN8O2S/c1-4-37(29-31-23(18-41-29)20-6-8-21(30)9-7-20)28-27-26(33-38(28)5-2)19(3)14-24(32-27)35-12-10-34(11-13-35)17-25(40)36-15-22(39)16-36/h6-9,14,18,22,39H,4-5,10-13,15-17H2,1-3H3
InChIKeyYPJOFQURWLYPIX-UHFFFAOYSA-N
XLogP3.51
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.72
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 139423677) is 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is CCN(c1nc(-c2ccc(F)cc2)cs1)c1c2nc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(C)c2nn1CC.
What is the InChIKey of 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is YPJOFQURWLYPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O2S/c1-4-37(29-31-23(18-41-29)20-6-8-21(30)9-7-20)28-27-26(33-38(28)5-2)19(3)14-24(32-27)35-12-10-34(11-13-35)17-25(40)36-15-22(39)16-36/h6-9,14,18,22,39H,4-5,10-13,15-17H2,1-3H3.
What are the key properties of 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 578.72 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 139423677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).